# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4cbd8d7f-664b-49a3-b418-54d8a4a29a9a/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Cd4OF6 / P4_2/nmc (137) / materials id 28855](https://mdr.nims.go.jp/datasets/e5055d9a-4b35-4810-9333-c65694bdea18) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.516370200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.516370200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.424027910000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.500000000000000, 0.751576320000000, 0.802642670000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.748423680000000, 0.000000000000000, 0.302642670000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.251576320000000, 0.000000000000000, 0.302642670000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.248423680000000, 0.802642670000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.748423680000000, 0.697357330000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.251576320000000, 0.697357330000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.751576320000000, 0.500000000000000, 0.197357330000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.248423680000000, 0.500000000000000, 0.197357330000000 ] mass: 112.411000 - symbol: F # 9 coordinates: [ 0.286560050000000, 0.286560050000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.213439950000000, 0.786560050000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.786560050000000, 0.213439950000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.713439950000000, 0.713439950000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.213439950000000, 0.213439950000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.286560050000000, 0.713439950000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.713439950000000, 0.286560050000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.786560050000000, 0.786560050000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.073009760000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.573009760000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.426990240000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.926990240000000 ] mass: 18.998403 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.133042941392110, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.133042941392110, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.184364833034202 ] # c*unit_cell: lattice: - [ 7.516370200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.516370200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.424027910000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.500000000000000, 0.751576320000000, 0.802642670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.748423680000000, 0.000000000000000, 0.302642670000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.251576320000000, 0.000000000000000, 0.302642670000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.248423680000000, 0.802642670000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.748423680000000, 0.697357330000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.251576320000000, 0.697357330000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.751576320000000, 0.500000000000000, 0.197357330000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.248423680000000, 0.500000000000000, 0.197357330000000 ] mass: 112.411000 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.286560050000000, 0.286560050000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.213439950000000, 0.786560050000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.786560050000000, 0.213439950000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.713439950000000, 0.713439950000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.213439950000000, 0.213439950000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.286560050000000, 0.713439950000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.713439950000000, 0.286560050000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.786560050000000, 0.786560050000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.073009760000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.573009760000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.426990240000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.926990240000000 ] mass: 18.998403 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 7.516370200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.516370200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.848055820000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.500000000000000, 0.751576320000000, 0.401321335000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.751576320000000, 0.901321335000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.748423680000000, 0.000000000000000, 0.151321335000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.748423680000000, 0.000000000000000, 0.651321335000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 5 coordinates: [ 0.251576320000000, 0.000000000000000, 0.151321335000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.251576320000000, 0.000000000000000, 0.651321335000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.500000000000000, 0.248423680000000, 0.401321335000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.500000000000000, 0.248423680000000, 0.901321335000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.748423680000000, 0.348678665000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.748423680000000, 0.848678665000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.251576320000000, 0.348678665000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.251576320000000, 0.848678665000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 13 coordinates: [ 0.751576320000000, 0.500000000000000, 0.098678665000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.751576320000000, 0.500000000000000, 0.598678665000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.248423680000000, 0.500000000000000, 0.098678665000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.248423680000000, 0.500000000000000, 0.598678665000000 ] mass: 112.411000 reduced_to: 15 - symbol: F # 17 coordinates: [ 0.286560050000000, 0.286560050000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.286560050000000, 0.286560050000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.213439950000000, 0.786560050000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.213439950000000, 0.786560050000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.786560050000000, 0.213439950000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.786560050000000, 0.213439950000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.713439950000000, 0.713439950000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.713439950000000, 0.713439950000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.213439950000000, 0.213439950000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.213439950000000, 0.213439950000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.286560050000000, 0.713439950000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.286560050000000, 0.713439950000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 29 coordinates: [ 0.713439950000000, 0.286560050000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.713439950000000, 0.286560050000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.786560050000000, 0.786560050000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.786560050000000, 0.786560050000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.500000000000000, 0.000000000000000, 0.036504880000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.536504880000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.286504880000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.786504880000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.213495120000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.713495120000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.463495120000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.963495120000000 ] mass: 18.998403 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43born_effective_charge:- # 1 (Cd) - [ 2.328023090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.369727360000000, -0.245216990000000 ] - [ 0.000000000000000, -0.206622000000000, 2.304855430000000 ]- # 2 (Cd) - [ 2.369727360000000, 0.000000000000000, 0.245216990000000 ] - [ 0.000000000000000, 2.328023090000000, 0.000000000000000 ] - [ 0.206622000000000, 0.000000000000000, 2.304855430000000 ]- # 3 (Cd) - [ 2.369727360000000, 0.000000000000000, -0.245216990000000 ] - [ 0.000000000000000, 2.328023090000000, 0.000000000000000 ] - [ -0.206622000000000, 0.000000000000000, 2.304855430000000 ]- # 4 (Cd) - [ 2.328023090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.369727360000000, 0.245216990000000 ] - [ 0.000000000000000, 0.206622000000000, 2.304855430000000 ]- # 5 (Cd) - [ 2.328023090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.369727360000000, -0.245216990000000 ] - [ 0.000000000000000, -0.206622000000000, 2.304855430000000 ]- # 6 (Cd) - [ 2.328023090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.369727360000000, 0.245216990000000 ] - [ 0.000000000000000, 0.206622000000000, 2.304855430000000 ]- # 7 (Cd) - [ 2.369727360000000, 0.000000000000000, 0.245216990000000 ] - [ 0.000000000000000, 2.328023090000000, 0.000000000000000 ] - [ 0.206622000000000, 0.000000000000000, 2.304855430000000 ]- # 8 (Cd) - [ 2.369727360000000, 0.000000000000000, -0.245216990000000 ] - [ 0.000000000000000, 2.328023090000000, 0.000000000000000 ] - [ -0.206622000000000, 0.000000000000000, 2.304855430000000 ]- # 9 (F) - [ -1.276038740000000, -0.119104150000000, -0.123829030000000 ] - [ -0.119104150000000, -1.276038740000000, 0.123829030000000 ] - [ -0.140332250000000, 0.140332250000000, -1.348756350000000 ]- # 10 (F) - [ -1.276038740000000, 0.119104150000000, -0.123829030000000 ] - [ 0.119104150000000, -1.276038740000000, -0.123829030000000 ] - [ -0.140332250000000, -0.140332250000000, -1.348756350000000 ]- # 11 (F) - [ -1.276038740000000, 0.119104150000000, 0.123829030000000 ] - [ 0.119104150000000, -1.276038740000000, 0.123829030000000 ] - [ 0.140332250000000, 0.140332250000000, -1.348756350000000 ]- # 12 (F) - [ -1.276038740000000, -0.119104150000000, 0.123829030000000 ] - [ -0.119104150000000, -1.276038740000000, -0.123829030000000 ] - [ 0.140332250000000, -0.140332250000000, -1.348756350000000 ]- # 13 (F) - [ -1.276038740000000, -0.119104150000000, -0.123829030000000 ] - [ -0.119104150000000, -1.276038740000000, 0.123829030000000 ] - [ -0.140332250000000, 0.140332250000000, -1.348756350000000 ]- # 14 (F) - [ -1.276038740000000, 0.119104150000000, -0.123829030000000 ] - [ 0.119104150000000, -1.276038740000000, -0.123829030000000 ] - [ -0.140332250000000, -0.140332250000000, -1.348756350000000 ]- # 15 (F) - [ -1.276038740000000, 0.119104150000000, 0.123829030000000 ] - [ 0.119104150000000, -1.276038740000000, 0.123829030000000 ] - [ 0.140332250000000, 0.140332250000000, -1.348756350000000 ]- # 16 (F) - [ -1.276038740000000, -0.119104150000000, 0.123829030000000 ] - [ -0.119104150000000, -1.276038740000000, -0.123829030000000 ] - [ 0.140332250000000, -0.140332250000000, -1.348756350000000 ]- # 17 (F) - [ -1.239335100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.254193120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.208551940000000 ]- # 18 (F) - [ -1.254193120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.239335100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.208551940000000 ]- # 19 (F) - [ -1.239335100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.254193120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.208551940000000 ]- # 20 (F) - [ -1.254193120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.239335100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.208551940000000 ]- # 21 (O) - [ -1.797817680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.797817680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.407292460000000 ]- # 22 (O) - [ -1.797817680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.797817680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.407292460000000 ]dielectric_constant: - [ 3.225288030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.225288030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.155149510000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0666471400000000, 0.0000327900000000, 0.0005396100000000 ] - [ -0.0017835300000000, 0.0000387200000000, 0.0002568700000000 ] - [ 0.0010179900000000, 0.0049977500000000, -0.0032800400000000 ] - [ -0.0002775100000000, 0.0050085000000000, 0.0059104000000000 ] - [ 0.0011411700000000, -0.0049750000000000, 0.0037922700000000 ] - [ -0.0001653200000000, -0.0049642600000000, -0.0053689400000000 ] - [ -0.0029580400000000, -0.0000442200000000, 0.0002615200000000 ] - [ -0.0004431300000000, -0.0000379500000000, 0.0002537500000000 ] - [ 0.0236945000000000, -0.0000387200000000, -0.0002956400000000 ] - [ 0.0017956300000000, -0.0000363000000000, -0.0002555700000000 ] - [ 0.0022405800000000, 0.0000343900000000, -0.0002548100000000 ] - [ 0.0004420300000000, 0.0000363700000000, -0.0002560200000000 ] - [ 0.0009330700000000, -0.0039148300000000, -0.0045649000000000 ] - [ 0.0013938800000000, -0.0076701400000000, 0.0054713600000000 ] - [ 0.0008683400000000, 0.0039014500000000, 0.0040391500000000 ] - [ 0.0013852800000000, 0.0075976300000000, -0.0059422400000000 ] - [ 0.0001201800000000, -0.0010809300000000, 0.0000073200000000 ] - [ 0.0002377000000000, 0.0001513000000000, 0.0001773000000000 ] - [ -0.0005561300000000, 0.0004529600000000, -0.0015598600000000 ] - [ 0.0064618900000000, -0.0014049200000000, -0.0012304900000000 ] - [ 0.0001448300000000, -0.0002479400000000, 0.0002599300000000 ] - [ 0.0004019200000000, -0.0015191200000000, -0.0000597600000000 ] - [ 0.0105362600000000, -0.0019714200000000, -0.0085156500000000 ] - [ 0.0001864600000000, 0.0001250400000000, -0.0016338800000000 ] - [ -0.0001994900000000, -0.0000933800000000, -0.0002595300000000 ] - [ 0.0000303500000000, 0.0011664200000000, 0.0000566600000000 ] - [ 0.0103356000000000, 0.0015235800000000, 0.0078440600000000 ] - [ 0.0005172500000000, -0.0004588600000000, 0.0016283500000000 ] - [ -0.0001916200000000, 0.0014339100000000, -0.0000192600000000 ] - [ -0.0000943500000000, 0.0001860400000000, -0.0001688300000000 ] - [ -0.0002129200000000, -0.0001145100000000, 0.0015617200000000 ] - [ 0.0076044000000000, 0.0018632100000000, 0.0016299400000000 ] - [ 0.0012117400000000, -0.0000000900000000, -0.0004859100000000 ] - [ 0.0050230700000000, -0.0000265200000000, -0.0004783000000000 ] - [ 0.0038462400000000, -0.0000370200000000, -0.0004668000000000 ] - [ 0.0006535500000000, -0.0000019900000000, -0.0004741600000000 ] - [ -0.0037366100000000, 0.0000040100000000, 0.0004853500000000 ] - [ -0.0015228800000000, 0.0000019400000000, 0.0004727000000000 ] - [ -0.0035054700000000, 0.0000185700000000, 0.0004716900000000 ] - [ -0.0006427900000000, 0.0000010300000000, 0.0004783600000000 ] - [ -0.0049071500000000, -0.0000163400000000, 0.0000127100000000 ] - [ -0.0023238300000000, -0.0000040400000000, -0.0000051800000000 ] - [ 0.0021505200000000, 0.0000019300000000, 0.0000009200000000 ] - [ 0.0057934700000000, 0.0000809600000000, -0.0000361800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1119583900000000, 0.0399208300000000 ] - [ 0.0000000000000000, -0.0015408400000000, -0.0003519500000000 ] - [ 0.0052149800000000, -0.0002351100000000, -0.0046162500000000 ] - [ 0.0052193700000000, 0.0010685400000000, 0.0049129700000000 ] - [ -0.0052149800000000, -0.0002351100000000, -0.0046162500000000 ] - [ -0.0052193700000000, 0.0010685400000000, 0.0049129700000000 ] - [ 0.0000000000000000, 0.0242683500000000, 0.0033829600000000 ] - [ 0.0000000000000000, 0.0015757400000000, -0.0005896400000000 ] - [ 0.0000000000000000, -0.0035848900000000, -0.0013532500000000 ] - [ 0.0000000000000000, -0.0007898100000000, -0.0006540900000000 ] - [ 0.0000000000000000, 0.0024280400000000, 0.0003055000000000 ] - [ 0.0000000000000000, 0.0008300900000000, -0.0008724200000000 ] - [ -0.0006190500000000, 0.0009173800000000, 0.0013740700000000 ] - [ -0.0088798900000000, 0.0014006800000000, -0.0064954500000000 ] - [ 0.0006190500000000, 0.0009173800000000, 0.0013740700000000 ] - [ 0.0088798900000000, 0.0014006800000000, -0.0064954500000000 ] - [ 0.0003797200000000, -0.0032605000000000, -0.0007129800000000 ] - [ -0.0000944700000000, -0.0019482900000000, 0.0011852200000000 ] - [ -0.0000255100000000, 0.0008557400000000, 0.0000885200000000 ] - 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